Wall clock time and date at job start Mon Jan 13 2020 21:48:47 AMSOL-version 7.1 by G. D. Hawkins, D. J. Giesen, G. C. Lynch, C. C. Chambers, I. Rossi, J. W. Storer, J. Li, J. D. Thompson, P. Winget, B. J. Lynch, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar Copyright 2004 by Regents of the University of Minnesota. All rights reserved. Notice: recipients of this code are asked to comply with the user agreement in Section 1 of the documentation file. ******************************************************************************* * 1SCF - SCF CALCULATION WITHOUT GEOMETRY OPTIMIZATION * - USE EF ROUTINE FOR MINIMUM SEARCH (DEFAULT) * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK * TLIMIT= - A TIME OF 15. SECONDS REQUESTED * CHARGE - CHARGE ON SYSTEM= -1 * AM1 - THE AM1 HAMILTONIAN TO BE USED * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* Atom NO. Chemical Bond length Bond angle Dihedral angle number (k) symbol (angstroms) (degrees) (degrees) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 1 C 2 2 C 1.53006 * 1 3 3 C 1.52997 * 109.47164 * 2 1 4 4 N 1.46494 * 109.47140 * 295.00115 * 3 2 1 5 5 S 1.65607 * 119.99944 * 165.00327 * 4 3 2 6 6 O 1.42098 * 106.40161 * 178.53820 * 5 4 3 7 7 O 1.42102 * 106.39817 * 311.45422 * 5 4 3 8 8 C 1.76201 * 107.21851 * 64.99604 * 5 4 3 9 9 C 1.38216 * 119.99972 * 270.27075 * 8 5 4 10 10 C 1.38249 * 119.99881 * 179.97438 * 9 8 5 11 11 C 1.38213 * 120.00372 * 359.97438 * 10 9 8 12 12 C 1.38261 * 120.00007 * 359.97302 * 11 10 9 13 Xx 1.80998 * 120.00317 * 179.97438 * 12 11 10 14 13 F 9.20969 * 130.19216 * 313.28743 * 2 1 3 15 14 F 1.61002 * 90.00097 * 315.00382 * 13 12 11 16 15 F 1.61002 * 89.99903 * 135.00382 * 13 12 11 17 16 F 1.61001 * 89.99977 * 45.00266 * 13 12 11 18 17 F 1.61001 * 90.00023 * 225.00266 * 13 12 11 19 18 C 1.38217 * 119.99473 * 359.81837 * 12 11 10 20 19 C 1.52999 * 109.46623 * 119.99900 * 2 1 3 21 20 C 1.50704 * 109.47295 * 65.00435 * 20 2 1 22 21 O 1.21928 * 119.99615 * 359.97438 * 21 20 2 23 22 O 1.21924 * 120.00117 * 179.97438 * 21 20 2 24 23 H 1.09001 * 109.47002 * 59.99738 * 1 2 3 25 24 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 26 25 H 1.09000 * 109.47050 * 300.00004 * 1 2 3 27 26 H 1.09000 * 109.47050 * 239.99996 * 2 1 3 28 27 H 1.09006 * 109.47396 * 55.00290 * 3 2 1 29 28 H 1.09001 * 109.46992 * 174.99449 * 3 2 1 30 29 H 0.96992 * 120.00220 * 344.99278 * 4 3 2 31 30 H 1.08005 * 119.99762 * 359.97438 * 9 8 5 32 31 H 1.08004 * 119.99933 * 179.97438 * 10 9 8 33 32 H 1.07996 * 120.00396 * 179.97438 * 11 10 9 34 33 H 1.08004 * 119.99786 * 179.97438 * 19 12 11 35 34 H 1.09000 * 109.46738 * 184.99930 * 20 2 1 36 35 H 1.08994 * 109.47465 * 305.00017 * 20 2 1 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5301 0.0000 0.0000 3 6 2.0401 1.4425 0.0000 4 7 1.6525 2.0974 -1.2517 5 16 1.7357 3.7461 -1.3839 6 8 1.3328 4.0633 -2.7091 7 8 1.0963 4.2739 -0.2298 8 6 3.4353 4.1942 -1.2598 9 6 3.9900 4.4654 -0.0233 10 6 5.3236 4.8164 0.0741 11 6 6.1024 4.8957 -1.0650 12 6 5.5478 4.6234 -2.3019 13 9 7.4736 4.8237 -5.1210 14 9 7.1838 6.1218 -3.2749 15 9 5.9510 3.3340 -4.3126 16 9 7.7462 3.9276 -3.0441 17 9 5.3885 5.5282 -4.5434 18 6 4.2156 4.2682 -2.3988 19 6 2.0399 -0.7212 1.2493 20 6 1.6413 -2.1734 1.1889 21 8 1.0076 -2.5924 0.2352 22 8 1.9524 -2.9291 2.0937 23 1 -0.3633 0.5139 -0.8900 24 1 -0.3633 -1.0276 0.0005 25 1 -0.3633 0.5138 0.8900 26 1 1.8934 -0.5138 -0.8900 27 1 1.6055 1.9816 0.8419 28 1 3.1264 1.4437 0.0897 29 1 1.3473 1.5655 -2.0032 30 1 3.3816 4.4030 0.8669 31 1 5.7570 5.0287 1.0403 32 1 7.1441 5.1703 -0.9890 33 1 3.7822 4.0559 -3.3650 34 1 3.1263 -0.6443 1.2952 35 1 1.6053 -0.2618 2.1370 RHF calculation, no. of doubly occupied orbitals= 64 REFERENCES FOR PARAMETERS IN GAS-PHASE HAMILTONIAN: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) REFERENCE FOR CHARGE MODEL 2: J. Li, J. Xing, C. J. Cramer, and D. G. Truhlar, J. Chem. Phys. 111 (1999) 885. REFERENCE FOR THE PARAMETERIZATION OF THE SM5.42R SOLVATION MODEL: J. Li, T. Zhu, G. D. Hawkins, P. Winget, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, Theor. Chem. Acc. 103 (1999) 9-63 P. Winget, J. D. Thompson C. J. Cramer,and D. G. Truhlar, J. Phys. Chem. B. submitted. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300007684423.mol2 36 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 21:48:47 Heat of formation + Delta-G solvation = 193.636613 kcal Electronic energy + Delta-G solvation = -31646.572313 eV Core-core repulsion = 25974.760225 eV Total energy + Delta-G solvation = -5671.812088 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 350.067 amu Computer time = 30.32 seconds Orbital eigenvalues (eV) -43.28233 -43.14565 -43.05093 -42.96591 -42.74343 -40.73659 -37.98555 -37.70472 -36.42248 -36.19899 -32.92664 -32.74456 -32.23621 -31.94468 -26.72360 -25.74997 -24.70599 -23.77796 -20.50983 -19.97602 -18.83794 -18.03684 -17.44279 -17.20155 -17.09816 -16.12895 -15.53270 -15.23034 -14.93602 -14.71031 -14.42460 -14.07590 -14.03422 -13.74162 -13.67375 -13.52763 -13.42138 -13.40624 -13.34060 -13.21422 -13.04754 -12.80331 -12.77396 -12.72284 -12.65952 -12.61942 -12.52161 -12.48498 -12.29627 -11.96968 -11.78071 -11.47610 -11.30859 -10.97067 -10.79937 -10.66270 -10.46943 -10.27188 -10.22957 -10.14655 -9.72152 -7.63939 -7.51751 -7.07950 -4.21464 -3.71319 -2.85453 -0.80551 -0.42871 -0.24628 1.82627 2.45270 2.94012 3.08317 3.16532 3.59231 3.60210 3.70003 4.11945 4.35368 4.49485 4.72838 4.75192 4.81034 5.04854 5.15343 5.36035 5.42344 5.54622 5.91532 6.09018 6.21374 6.47745 6.56101 6.67751 6.80193 6.91608 7.03247 7.24497 10.54134 10.90455 Molecular weight = 350.07amu Principal moments of inertia in cm(-1) A = 0.013352 B = 0.003294 C = 0.003054 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2096.562064 B = 8497.927129 C = 9166.395012 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.148 4.148 2 C -0.072 4.072 3 C 0.109 3.891 4 N -1.100 6.100 5 S 2.694 3.306 6 O -0.940 6.940 7 O -0.930 6.930 8 C -0.631 4.631 9 C -0.005 4.005 10 C -0.079 4.079 11 C -0.060 4.060 12 C 0.355 3.645 13 F -0.125 7.125 14 F -0.178 7.178 15 F -0.159 7.159 16 F -0.173 7.173 17 F -0.162 7.162 18 C -0.013 4.013 19 C -0.180 4.180 20 C 0.491 3.509 21 O -0.692 6.692 22 O -0.705 6.705 23 H 0.039 0.961 24 H 0.090 0.910 25 H 0.041 0.959 26 H 0.080 0.920 27 H 0.082 0.918 28 H 0.063 0.937 29 H 0.427 0.573 30 H 0.185 0.815 31 H 0.189 0.811 32 H 0.192 0.808 33 H 0.197 0.803 34 H 0.058 0.942 35 H 0.061 0.939 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.506 22.263 -1.147 23.223 Note: The Mulliken population analysis charges presented below were not used in the solvation calculation but are provided for completeness. The chosen solvation model uses CM2 partial charges for calculating solvation energies. Net atomic charges, atomic populations, and dipole contributions using Mulliken population analysis Atom NO. Type Charge No. of electrons 1 C -0.205 4.205 2 C -0.092 4.092 3 C -0.016 4.016 4 N -0.864 5.864 5 S 2.776 3.224 6 O -0.929 6.929 7 O -0.920 6.920 8 C -0.711 4.711 9 C -0.024 4.024 10 C -0.097 4.097 11 C -0.077 4.077 12 C 0.348 3.652 13 F -0.125 7.125 14 F -0.177 7.177 15 F -0.157 7.157 16 F -0.171 7.171 17 F -0.160 7.160 18 C -0.031 4.031 19 C -0.221 4.221 20 C 0.327 3.673 21 O -0.608 6.608 22 O -0.622 6.622 23 H 0.058 0.942 24 H 0.109 0.891 25 H 0.060 0.940 26 H 0.098 0.902 27 H 0.100 0.900 28 H 0.081 0.919 29 H 0.264 0.736 30 H 0.202 0.798 31 H 0.206 0.794 32 H 0.209 0.791 33 H 0.214 0.786 34 H 0.077 0.923 35 H 0.080 0.920 Dipole moment (debyes) X Y Z Total from point charges 5.815 22.572 -1.097 23.335 hybrid contribution 1.829 0.184 -1.442 2.337 sum 7.645 22.756 -2.539 24.140 Atomic orbital electron populations 1.21929 0.94704 1.04474 0.99417 1.20974 0.97080 0.90411 1.00705 1.21806 0.99123 0.96915 0.83755 1.55441 1.81600 1.25459 1.23921 1.02502 0.72603 0.73125 0.74201 1.93663 1.79334 1.82850 1.37091 1.93662 1.69477 1.77950 1.50921 1.32224 1.27244 1.16261 0.95349 1.21732 0.95620 0.87580 0.97455 1.21719 0.92357 0.99416 0.96161 1.22251 1.05676 0.94988 0.84801 1.26705 0.75897 1.09667 0.52956 2.00000 1.91331 1.21153 1.99987 1.99919 1.96686 1.27355 1.93711 1.99923 1.99250 1.19587 1.96959 1.99922 1.86706 1.44084 1.86417 1.99921 1.71878 1.47524 1.96692 1.21464 0.87554 0.92075 1.02046 1.22665 1.00185 1.03329 0.95913 1.18196 0.79109 0.85919 0.84060 1.90577 1.50016 1.79424 1.40794 1.90639 1.65992 1.59693 1.45876 0.94219 0.89144 0.93998 0.90210 0.90000 0.91892 0.73565 0.79830 0.79398 0.79126 0.78575 0.92322 0.92039 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 727. Note: The number of geometries may not correspond to the number of cycles due to rejected geometry changes. In the following table subtotal= G_P + SS G_CDS. Atom Chem. CM2 G_P Area Sigma k SS G_CDS Subtotal M number symbol chg. (kcal) (Ang**2) cal/(Ang**2) (kcal) (kcal) value 1 C -0.15 -2.64 8.82 37.16 0.33 -2.31 16 2 C -0.07 -1.23 2.06 -90.62 -0.19 -1.42 16 3 C 0.11 1.22 5.61 -4.05 -0.02 1.20 16 4 N -1.10 -10.24 5.53 -10.62 -0.06 -10.30 16 5 S 2.69 22.87 5.74 -107.50 -0.62 22.25 16 6 O -0.94 -10.42 17.28 -57.17 -0.99 -11.40 16 7 O -0.93 -9.57 16.76 -57.17 -0.96 -10.52 16 8 C -0.63 -3.84 5.95 -39.58 -0.24 -4.07 16 9 C -0.01 -0.02 9.52 -39.59 -0.38 -0.39 16 10 C -0.08 -0.12 10.05 -39.59 -0.40 -0.52 16 11 C -0.06 -0.27 8.62 -39.58 -0.34 -0.61 16 12 C 0.35 3.03 4.82 -39.58 -0.19 2.84 16 13 F -0.12 -2.27 16.66 2.25 0.04 -2.24 16 14 F -0.18 -2.51 15.31 2.25 0.03 -2.47 16 15 F -0.16 -2.46 15.31 2.25 0.03 -2.42 16 16 F -0.17 -2.51 15.32 2.25 0.03 -2.47 16 17 F -0.16 -2.45 15.31 2.25 0.03 -2.42 16 18 C -0.01 -0.10 8.10 -39.58 -0.32 -0.42 16 19 C -0.18 -3.91 5.25 -27.88 -0.15 -4.06 16 20 C 0.49 15.01 7.77 36.01 0.28 15.29 16 21 O -0.69 -22.49 14.86 -20.23 -0.30 -22.79 16 22 O -0.71 -24.51 18.00 -20.23 -0.36 -24.87 16 23 H 0.04 0.58 7.54 -51.93 -0.39 0.19 16 24 H 0.09 2.02 5.94 -51.93 -0.31 1.72 16 25 H 0.04 0.68 8.14 -51.93 -0.42 0.26 16 26 H 0.08 1.48 7.95 -51.93 -0.41 1.07 16 27 H 0.08 0.82 7.75 -51.93 -0.40 0.42 16 28 H 0.06 0.55 8.14 -51.93 -0.42 0.12 16 29 H 0.43 3.75 8.37 -34.47 -0.29 3.46 16 30 H 0.18 0.20 7.62 -52.48 -0.40 -0.20 16 31 H 0.19 -0.45 8.06 -52.48 -0.42 -0.88 16 32 H 0.19 0.58 7.40 -52.49 -0.39 0.19 16 33 H 0.20 1.54 6.96 -52.48 -0.37 1.17 16 34 H 0.06 1.15 8.14 -51.93 -0.42 0.73 16 35 H 0.06 1.24 8.14 -51.93 -0.42 0.81 16 LS Contribution 332.80 15.07 5.02 5.02 Total: -1.00 -45.28 332.80 -4.78 -50.06 By element: Atomic # 1 Polarization: 14.14 SS G_CDS: -5.07 Total: 9.07 kcal Atomic # 6 Polarization: 7.13 SS G_CDS: -1.61 Total: 5.52 kcal Atomic # 7 Polarization: -10.24 SS G_CDS: -0.06 Total: -10.30 kcal Atomic # 8 Polarization: -66.98 SS G_CDS: -2.61 Total: -69.59 kcal Atomic # 9 Polarization: -12.20 SS G_CDS: 0.18 Total: -12.02 kcal Atomic # 16 Polarization: 22.87 SS G_CDS: -0.62 Total: 22.25 kcal Total LS contribution 5.02 Total: 5.02 kcal Total: -45.28 -4.78 -50.06 kcal The number of atoms in the molecule is 35 The average number of expansion shells was 16.00 The maximum number of expansion shells was 16 The minimum number of expansion shells was 16 **** NOTA BENE **** This is the net solvation energy for this exact molecular structure (nuclear and electronic)! The standard-state solvation energy should be obtained as the difference between the heat of formation plus delta-G solvation for the relaxed solvated system and that for the relaxed gas-phase system. REAL300007684423.mol2 36 1SCF run This is a breakdown of the solvation energy calculated without geometric relaxation in solution: (1) E-EN(sol) electronic-nuclear energy of solute 243.699 kcal (2) G-P(sol) polarization free energy of solvation -45.284 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 198.415 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.778 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.062 kcal (6) G-S(sol) free energy of system = (1) + (5) 193.637 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 30.33 seconds